./iterations/neb0_image05_iter104_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:19:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.227 0.491- 5 1.63 6 1.66
2 0.532 0.482 0.422- 6 1.63 8 1.71
3 0.325 0.356 0.673- 7 1.62 5 1.65
4 0.337 0.595 0.539- 18 0.99 7 1.71 8 2.09
5 0.331 0.223 0.575- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.591 0.332 0.449- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.287 0.513 0.680- 14 1.48 13 1.48 3 1.62 4 1.71
8 0.505 0.651 0.428- 16 1.48 17 1.49 15 1.58 2 1.71 4 2.09
9 0.327 0.102 0.659- 5 1.48
10 0.215 0.229 0.483- 5 1.48
11 0.649 0.279 0.322- 6 1.49
12 0.693 0.329 0.560- 6 1.50
13 0.141 0.538 0.677- 7 1.48
14 0.359 0.576 0.793- 7 1.48
15 0.409 0.777 0.437- 8 1.58
16 0.526 0.675 0.283- 8 1.48
17 0.603 0.698 0.529- 8 1.49
18 0.308 0.689 0.532- 4 0.99
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470490550 0.227167530 0.491038510
0.531905660 0.481916230 0.422285650
0.325126660 0.356170590 0.672834630
0.336981660 0.595104330 0.538731570
0.331077270 0.223263360 0.574595710
0.591234160 0.332329190 0.448576290
0.287191380 0.513181540 0.680014130
0.504893470 0.650633490 0.428170100
0.327464880 0.102103460 0.658700110
0.214691280 0.228773550 0.483465780
0.648806430 0.279337900 0.321541200
0.692700520 0.328840270 0.559584740
0.140868920 0.538351950 0.677201750
0.359259400 0.575820150 0.793401380
0.409447990 0.776889120 0.436637110
0.526479690 0.675187270 0.283381950
0.603249620 0.697963940 0.528882520
0.308216550 0.689484060 0.532014880
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47049055 0.22716753 0.49103851
0.53190566 0.48191623 0.42228565
0.32512666 0.35617059 0.67283463
0.33698166 0.59510433 0.53873157
0.33107727 0.22326336 0.57459571
0.59123416 0.33232919 0.44857629
0.28719138 0.51318154 0.68001413
0.50489347 0.65063349 0.42817010
0.32746488 0.10210346 0.65870011
0.21469128 0.22877355 0.48346578
0.64880643 0.27933790 0.32154120
0.69270052 0.32884027 0.55958474
0.14086892 0.53835195 0.67720175
0.35925940 0.57582015 0.79340138
0.40944799 0.77688912 0.43663711
0.52647969 0.67518727 0.28338195
0.60324962 0.69796394 0.52888252
0.30821655 0.68948406 0.53201488
position of ions in cartesian coordinates (Angst):
4.70490550 2.27167530 4.91038510
5.31905660 4.81916230 4.22285650
3.25126660 3.56170590 6.72834630
3.36981660 5.95104330 5.38731570
3.31077270 2.23263360 5.74595710
5.91234160 3.32329190 4.48576290
2.87191380 5.13181540 6.80014130
5.04893470 6.50633490 4.28170100
3.27464880 1.02103460 6.58700110
2.14691280 2.28773550 4.83465780
6.48806430 2.79337900 3.21541200
6.92700520 3.28840270 5.59584740
1.40868920 5.38351950 6.77201750
3.59259400 5.75820150 7.93401380
4.09447990 7.76889120 4.36637110
5.26479690 6.75187270 2.83381950
6.03249620 6.97963940 5.28882520
3.08216550 6.89484060 5.32014880
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3731810E+03 (-0.1430519E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -2924.59266036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56497741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00581309
eigenvalues EBANDS = -267.39970953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.18102255 eV
energy without entropy = 373.18683564 energy(sigma->0) = 373.18296024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3695245E+03 (-0.3571752E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -2924.59266036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56497741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00665607
eigenvalues EBANDS = -636.93672628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.65647495 eV
energy without entropy = 3.64981888 energy(sigma->0) = 3.65425626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9789948E+02 (-0.9754007E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -2924.59266036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56497741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01181938
eigenvalues EBANDS = -734.84137387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.24300932 eV
energy without entropy = -94.25482870 energy(sigma->0) = -94.24694911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4583745E+01 (-0.4572123E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -2924.59266036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56497741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -739.42489736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82675467 eV
energy without entropy = -98.83835220 energy(sigma->0) = -98.83062051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9810964E-01 (-0.9805653E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6588471 magnetization
Broyden mixing:
rms(total) = 0.21900E+01 rms(broyden)= 0.21890E+01
rms(prec ) = 0.26940E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -2924.59266036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.56497741
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -739.52300667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.92486430 eV
energy without entropy = -98.93646151 energy(sigma->0) = -98.92873004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8365128E+01 (-0.2865283E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1115151 magnetization
Broyden mixing:
rms(total) = 0.11229E+01 rms(broyden)= 0.11225E+01
rms(prec ) = 0.12647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
1.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3023.40013143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06917111
PAW double counting = 3063.73347597 -3002.06637696
entropy T*S EENTRO = 0.01372070
eigenvalues EBANDS = -637.43415689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55973618 eV
energy without entropy = -90.57345688 energy(sigma->0) = -90.56430974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8914254E+00 (-0.1801731E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0256664 magnetization
Broyden mixing:
rms(total) = 0.46941E+00 rms(broyden)= 0.46935E+00
rms(prec ) = 0.57932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
1.1298 1.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3049.52976235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16865784
PAW double counting = 4617.55908868 -4555.99909762
entropy T*S EENTRO = 0.01223085
eigenvalues EBANDS = -612.40398953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66831082 eV
energy without entropy = -89.68054166 energy(sigma->0) = -89.67238777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3950607E+00 (-0.6337784E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0456845 magnetization
Broyden mixing:
rms(total) = 0.15585E+00 rms(broyden)= 0.15583E+00
rms(prec ) = 0.22024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.1481 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3064.53395225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40654096
PAW double counting = 5313.48358026 -5251.92019738
entropy T*S EENTRO = 0.01165152
eigenvalues EBANDS = -598.24543454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27325011 eV
energy without entropy = -89.28490162 energy(sigma->0) = -89.27713395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8290522E-01 (-0.1256074E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0504908 magnetization
Broyden mixing:
rms(total) = 0.45221E-01 rms(broyden)= 0.45199E-01
rms(prec ) = 0.94313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
2.3673 1.1613 1.1613 1.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3079.45491218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32389414
PAW double counting = 5561.22981959 -5499.70963048
entropy T*S EENTRO = 0.01167817
eigenvalues EBANDS = -584.11575545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19034489 eV
energy without entropy = -89.20202306 energy(sigma->0) = -89.19423761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1215721E-01 (-0.5183268E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0382439 magnetization
Broyden mixing:
rms(total) = 0.34925E-01 rms(broyden)= 0.34910E-01
rms(prec ) = 0.62749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
2.3148 2.3148 0.9097 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3088.45400913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70416510
PAW double counting = 5615.52291111 -5554.02191500
entropy T*S EENTRO = 0.01179396
eigenvalues EBANDS = -575.46569505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17818768 eV
energy without entropy = -89.18998164 energy(sigma->0) = -89.18211900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1437282E-02 (-0.1316731E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0445016 magnetization
Broyden mixing:
rms(total) = 0.12924E-01 rms(broyden)= 0.12916E-01
rms(prec ) = 0.34818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
2.6546 2.2880 1.0016 1.0016 1.1315 1.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3090.05967483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64248400
PAW double counting = 5551.33517855 -5489.79222421
entropy T*S EENTRO = 0.01175994
eigenvalues EBANDS = -573.84170973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17962496 eV
energy without entropy = -89.19138490 energy(sigma->0) = -89.18354494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1394560E-02 (-0.3295148E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0447094 magnetization
Broyden mixing:
rms(total) = 0.12778E-01 rms(broyden)= 0.12777E-01
rms(prec ) = 0.25587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
2.7441 2.7441 0.9322 1.2715 1.2715 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3092.67375690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72345575
PAW double counting = 5557.04677031 -5495.49911591
entropy T*S EENTRO = 0.01178037
eigenvalues EBANDS = -571.31471446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18101952 eV
energy without entropy = -89.19279989 energy(sigma->0) = -89.18494631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.5957227E-02 (-0.3846981E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0427041 magnetization
Broyden mixing:
rms(total) = 0.80529E-02 rms(broyden)= 0.80481E-02
rms(prec ) = 0.14121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
3.7425 2.3415 2.3415 0.9264 1.1323 1.1323 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3094.67763133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74373143
PAW double counting = 5551.40626563 -5489.85268995
entropy T*S EENTRO = 0.01182634
eigenvalues EBANDS = -569.34304019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18697675 eV
energy without entropy = -89.19880308 energy(sigma->0) = -89.19091886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2697128E-02 (-0.8925292E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0422446 magnetization
Broyden mixing:
rms(total) = 0.56225E-02 rms(broyden)= 0.56217E-02
rms(prec ) = 0.92739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7461
4.4711 2.4366 2.4366 1.1949 1.1949 0.9886 0.8991 1.0464 1.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.67317476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77154001
PAW double counting = 5557.90448828 -5496.35075898
entropy T*S EENTRO = 0.01181338
eigenvalues EBANDS = -568.37814312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18967387 eV
energy without entropy = -89.20148725 energy(sigma->0) = -89.19361167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3080630E-02 (-0.1374247E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0427732 magnetization
Broyden mixing:
rms(total) = 0.45135E-02 rms(broyden)= 0.45095E-02
rms(prec ) = 0.66191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.3668 2.6140 2.1876 1.4256 1.1411 1.1411 0.9403 0.9403 1.0320 1.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.87226045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76229953
PAW double counting = 5552.41067359 -5490.85721404
entropy T*S EENTRO = 0.01179681
eigenvalues EBANDS = -568.17261127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19275450 eV
energy without entropy = -89.20455131 energy(sigma->0) = -89.19668677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9818620E-03 (-0.1757089E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0429138 magnetization
Broyden mixing:
rms(total) = 0.25456E-02 rms(broyden)= 0.25454E-02
rms(prec ) = 0.39882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8698
6.0652 2.7100 2.4053 1.8157 0.9237 1.1093 1.1093 1.1451 1.1451 1.0695
1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.84038522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75493316
PAW double counting = 5552.15001793 -5490.59607274
entropy T*S EENTRO = 0.01180462
eigenvalues EBANDS = -568.19859543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19373637 eV
energy without entropy = -89.20554099 energy(sigma->0) = -89.19767124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1189165E-02 (-0.2510677E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0427832 magnetization
Broyden mixing:
rms(total) = 0.12650E-02 rms(broyden)= 0.12627E-02
rms(prec ) = 0.20442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9216
6.6671 3.1421 2.3883 2.2495 1.0323 1.0323 1.3757 1.1303 1.1303 1.0039
1.0039 0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.90571439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75376594
PAW double counting = 5554.59771697 -5493.04436591
entropy T*S EENTRO = 0.01181083
eigenvalues EBANDS = -568.13270030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19492553 eV
energy without entropy = -89.20673636 energy(sigma->0) = -89.19886247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5045261E-03 (-0.4820090E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0428874 magnetization
Broyden mixing:
rms(total) = 0.87787E-03 rms(broyden)= 0.87761E-03
rms(prec ) = 0.12626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
7.1551 3.6701 2.5784 2.1691 1.0637 1.0637 1.3372 1.1213 1.1213 1.1656
1.1656 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.86901994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75097687
PAW double counting = 5554.53084232 -5492.97753814
entropy T*S EENTRO = 0.01180768
eigenvalues EBANDS = -568.16706016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19543006 eV
energy without entropy = -89.20723773 energy(sigma->0) = -89.19936595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1808596E-03 (-0.2967557E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0429390 magnetization
Broyden mixing:
rms(total) = 0.49596E-03 rms(broyden)= 0.49531E-03
rms(prec ) = 0.69281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9749
7.2203 4.0262 2.4037 2.4037 1.9257 1.0483 1.0483 1.4699 1.1405 1.1405
1.0253 1.0253 0.9142 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.86889491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75095850
PAW double counting = 5554.73154994 -5493.17821721
entropy T*S EENTRO = 0.01180502
eigenvalues EBANDS = -568.16737358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19561092 eV
energy without entropy = -89.20741594 energy(sigma->0) = -89.19954592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.1049070E-03 (-0.1625857E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0428309 magnetization
Broyden mixing:
rms(total) = 0.58406E-03 rms(broyden)= 0.58390E-03
rms(prec ) = 0.75076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9871
7.5692 4.3459 2.7111 2.5660 2.0278 1.0379 1.0379 1.3446 1.0458 1.0458
1.1207 1.1207 0.9087 0.9619 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.86402092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75118168
PAW double counting = 5554.57086993 -5493.01765787
entropy T*S EENTRO = 0.01180484
eigenvalues EBANDS = -568.17245481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19571582 eV
energy without entropy = -89.20752066 energy(sigma->0) = -89.19965077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1581115E-04 (-0.2412159E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0428155 magnetization
Broyden mixing:
rms(total) = 0.44244E-03 rms(broyden)= 0.44242E-03
rms(prec ) = 0.56647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9997
7.6767 4.6671 2.6709 2.6709 2.0442 1.0652 1.0652 1.3272 1.3272 1.4163
1.1269 1.1269 0.9888 0.9888 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.86655212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75130964
PAW double counting = 5554.53736036 -5492.98415610
entropy T*S EENTRO = 0.01180536
eigenvalues EBANDS = -568.17006010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19573163 eV
energy without entropy = -89.20753700 energy(sigma->0) = -89.19966676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1152064E-04 (-0.8605091E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0428199 magnetization
Broyden mixing:
rms(total) = 0.31960E-03 rms(broyden)= 0.31918E-03
rms(prec ) = 0.40750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9333
7.7892 4.8070 2.8569 2.4185 1.9999 1.7286 1.1059 1.1059 1.0202 1.0202
1.1241 1.1241 1.0483 1.0483 0.9470 0.9470 0.7743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.86670406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75117927
PAW double counting = 5554.38669464 -5492.83343699
entropy T*S EENTRO = 0.01180687
eigenvalues EBANDS = -568.16984422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19574316 eV
energy without entropy = -89.20755003 energy(sigma->0) = -89.19967878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4303447E-06 (-0.1736616E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0428199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.88941013
-Hartree energ DENC = -3095.86637711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75118500
PAW double counting = 5554.38364872 -5492.83038131
entropy T*S EENTRO = 0.01180664
eigenvalues EBANDS = -568.17018686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19574359 eV
energy without entropy = -89.20755023 energy(sigma->0) = -89.19967913
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.5293 2 -78.9492 3 -80.1740 4 -80.9115 5 -93.2139
6 -92.8020 7 -93.7321 8 -92.7092 9 -39.8680 10 -39.7845
11 -39.2735 12 -39.3221 13 -40.2234 14 -40.2288 15 -38.5648
16 -38.9328 17 -39.2783 18 -44.5091
E-fermi : -4.9850 XC(G=0): -2.5917 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3068 2.00000
2 -24.3597 2.00000
3 -23.6227 2.00000
4 -22.8081 2.00000
5 -14.4311 2.00000
6 -13.3450 2.00000
7 -13.0487 2.00000
8 -11.9035 2.00000
9 -10.7255 2.00000
10 -10.2804 2.00000
11 -9.7676 2.00000
12 -9.3575 2.00000
13 -9.2071 2.00000
14 -8.7685 2.00000
15 -8.6524 2.00000
16 -8.3239 2.00000
17 -8.2073 2.00000
18 -7.5956 2.00000
19 -7.3445 2.00000
20 -7.0586 2.00000
21 -6.6465 2.00000
22 -6.4397 2.00000
23 -6.1720 2.00000
24 -5.5499 2.00048
25 -5.1490 1.98994
26 -0.0983 -0.00000
27 0.0144 -0.00000
28 0.1222 -0.00000
29 0.6530 0.00000
30 0.8946 0.00000
31 1.1787 0.00000
32 1.3129 0.00000
33 1.4060 0.00000
34 1.5516 0.00000
35 1.6918 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3073 2.00000
2 -24.3601 2.00000
3 -23.6233 2.00000
4 -22.8085 2.00000
5 -14.4313 2.00000
6 -13.3455 2.00000
7 -13.0489 2.00000
8 -11.9043 2.00000
9 -10.7253 2.00000
10 -10.2803 2.00000
11 -9.7686 2.00000
12 -9.3578 2.00000
13 -9.2091 2.00000
14 -8.7675 2.00000
15 -8.6530 2.00000
16 -8.3244 2.00000
17 -8.2081 2.00000
18 -7.5960 2.00000
19 -7.3452 2.00000
20 -7.0601 2.00000
21 -6.6464 2.00000
22 -6.4426 2.00000
23 -6.1730 2.00000
24 -5.5507 2.00047
25 -5.1499 1.99212
26 -0.0729 -0.00000
27 0.1040 -0.00000
28 0.2153 -0.00000
29 0.6128 0.00000
30 0.7569 0.00000
31 1.0113 0.00000
32 1.2054 0.00000
33 1.3877 0.00000
34 1.5962 0.00000
35 1.6882 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3073 2.00000
2 -24.3602 2.00000
3 -23.6232 2.00000
4 -22.8086 2.00000
5 -14.4304 2.00000
6 -13.3467 2.00000
7 -13.0503 2.00000
8 -11.9030 2.00000
9 -10.7238 2.00000
10 -10.2745 2.00000
11 -9.7697 2.00000
12 -9.3726 2.00000
13 -9.2077 2.00000
14 -8.7680 2.00000
15 -8.6524 2.00000
16 -8.3243 2.00000
17 -8.2051 2.00000
18 -7.5928 2.00000
19 -7.3418 2.00000
20 -7.0579 2.00000
21 -6.6426 2.00000
22 -6.4368 2.00000
23 -6.1769 2.00000
24 -5.5551 2.00042
25 -5.1573 2.00839
26 -0.0641 -0.00000
27 0.0398 -0.00000
28 0.2171 -0.00000
29 0.6627 0.00000
30 0.8270 0.00000
31 1.0735 0.00000
32 1.1946 0.00000
33 1.3612 0.00000
34 1.5130 0.00000
35 1.7327 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3074 2.00000
2 -24.3602 2.00000
3 -23.6232 2.00000
4 -22.8086 2.00000
5 -14.4314 2.00000
6 -13.3453 2.00000
7 -13.0490 2.00000
8 -11.9040 2.00000
9 -10.7257 2.00000
10 -10.2808 2.00000
11 -9.7683 2.00000
12 -9.3582 2.00000
13 -9.2081 2.00000
14 -8.7690 2.00000
15 -8.6530 2.00000
16 -8.3232 2.00000
17 -8.2081 2.00000
18 -7.5966 2.00000
19 -7.3457 2.00000
20 -7.0579 2.00000
21 -6.6479 2.00000
22 -6.4412 2.00000
23 -6.1725 2.00000
24 -5.5509 2.00047
25 -5.1492 1.99057
26 -0.0941 -0.00000
27 0.0757 -0.00000
28 0.1747 -0.00000
29 0.6049 0.00000
30 0.7821 0.00000
31 1.1729 0.00000
32 1.2857 0.00000
33 1.3343 0.00000
34 1.5013 0.00000
35 1.7371 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3073 2.00000
2 -24.3602 2.00000
3 -23.6231 2.00000
4 -22.8085 2.00000
5 -14.4304 2.00000
6 -13.3468 2.00000
7 -13.0503 2.00000
8 -11.9031 2.00000
9 -10.7232 2.00000
10 -10.2739 2.00000
11 -9.7701 2.00000
12 -9.3725 2.00000
13 -9.2092 2.00000
14 -8.7667 2.00000
15 -8.6528 2.00000
16 -8.3241 2.00000
17 -8.2053 2.00000
18 -7.5923 2.00000
19 -7.3416 2.00000
20 -7.0589 2.00000
21 -6.6416 2.00000
22 -6.4389 2.00000
23 -6.1774 2.00000
24 -5.5550 2.00042
25 -5.1575 2.00870
26 -0.0128 -0.00000
27 0.1192 -0.00000
28 0.2679 -0.00000
29 0.6098 0.00000
30 0.8396 0.00000
31 1.0119 0.00000
32 1.1117 0.00000
33 1.3300 0.00000
34 1.4309 0.00000
35 1.5862 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3073 2.00000
2 -24.3602 2.00000
3 -23.6232 2.00000
4 -22.8085 2.00000
5 -14.4304 2.00000
6 -13.3466 2.00000
7 -13.0504 2.00000
8 -11.9030 2.00000
9 -10.7234 2.00000
10 -10.2744 2.00000
11 -9.7700 2.00000
12 -9.3730 2.00000
13 -9.2081 2.00000
14 -8.7680 2.00000
15 -8.6525 2.00000
16 -8.3230 2.00000
17 -8.2053 2.00000
18 -7.5930 2.00000
19 -7.3421 2.00000
20 -7.0566 2.00000
21 -6.6429 2.00000
22 -6.4377 2.00000
23 -6.1768 2.00000
24 -5.5554 2.00042
25 -5.1569 2.00759
26 -0.0660 -0.00000
27 0.0367 -0.00000
28 0.2884 -0.00000
29 0.6875 0.00000
30 0.8914 0.00000
31 1.0413 0.00000
32 1.2895 0.00000
33 1.2956 0.00000
34 1.4190 0.00000
35 1.5320 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3073 2.00000
2 -24.3601 2.00000
3 -23.6233 2.00000
4 -22.8085 2.00000
5 -14.4313 2.00000
6 -13.3454 2.00000
7 -13.0489 2.00000
8 -11.9042 2.00000
9 -10.7251 2.00000
10 -10.2802 2.00000
11 -9.7686 2.00000
12 -9.3582 2.00000
13 -9.2094 2.00000
14 -8.7675 2.00000
15 -8.6531 2.00000
16 -8.3232 2.00000
17 -8.2083 2.00000
18 -7.5961 2.00000
19 -7.3455 2.00000
20 -7.0589 2.00000
21 -6.6471 2.00000
22 -6.4430 2.00000
23 -6.1727 2.00000
24 -5.5510 2.00047
25 -5.1496 1.99139
26 -0.1097 -0.00000
27 0.1136 -0.00000
28 0.3445 0.00000
29 0.6063 0.00000
30 0.8735 0.00000
31 0.9547 0.00000
32 1.1833 0.00000
33 1.3447 0.00000
34 1.5455 0.00000
35 1.6230 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3069 2.00000
2 -24.3598 2.00000
3 -23.6228 2.00000
4 -22.8081 2.00000
5 -14.4301 2.00000
6 -13.3464 2.00000
7 -13.0501 2.00000
8 -11.9028 2.00000
9 -10.7226 2.00000
10 -10.2735 2.00000
11 -9.7699 2.00000
12 -9.3725 2.00000
13 -9.2093 2.00000
14 -8.7663 2.00000
15 -8.6523 2.00000
16 -8.3225 2.00000
17 -8.2052 2.00000
18 -7.5919 2.00000
19 -7.3413 2.00000
20 -7.0572 2.00000
21 -6.6417 2.00000
22 -6.4390 2.00000
23 -6.1766 2.00000
24 -5.5548 2.00042
25 -5.1570 2.00772
26 -0.0606 -0.00000
27 0.1312 -0.00000
28 0.3221 -0.00000
29 0.6571 0.00000
30 0.9222 0.00000
31 1.1180 0.00000
32 1.2353 0.00000
33 1.2518 0.00000
34 1.4637 0.00000
35 1.5806 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.653 -16.727 -0.045 -0.022 0.015 0.057 0.028 -0.019
-16.727 20.522 0.057 0.029 -0.019 -0.072 -0.036 0.024
-0.045 0.057 -10.226 0.015 -0.044 12.627 -0.020 0.059
-0.022 0.029 0.015 -10.216 0.059 -0.020 12.615 -0.079
0.015 -0.019 -0.044 0.059 -10.306 0.059 -0.079 12.734
0.057 -0.072 12.627 -0.020 0.059 -15.511 0.027 -0.079
0.028 -0.036 -0.020 12.615 -0.079 0.027 -15.494 0.106
-0.019 0.024 0.059 -0.079 12.734 -0.079 0.106 -15.655
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.159 0.080 -0.054 0.065 0.032 -0.021
0.574 0.141 0.147 0.072 -0.048 0.030 0.015 -0.009
0.159 0.147 2.286 -0.033 0.081 0.294 -0.021 0.060
0.080 0.072 -0.033 2.289 -0.117 -0.021 0.285 -0.080
-0.054 -0.048 0.081 -0.117 2.451 0.060 -0.080 0.404
0.065 0.030 0.294 -0.021 0.060 0.043 -0.006 0.017
0.032 0.015 -0.021 0.285 -0.080 -0.006 0.041 -0.022
-0.021 -0.009 0.060 -0.080 0.404 0.017 -0.022 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 49.61540 1358.20750 -275.93560 -92.51731 -122.91496 -678.57303
Hartree 802.52875 1721.48275 571.85512 -53.39610 -80.77048 -472.64490
E(xc) -204.30305 -203.28549 -204.59888 -0.03173 -0.21317 -0.65113
Local -1438.42171 -3621.08595 -892.59988 140.00658 199.05332 1134.62482
n-local 13.48458 15.81626 15.14013 -2.60075 0.63843 2.80448
augment 8.03731 5.69527 8.27442 0.79898 0.14884 0.35612
Kinetic 759.78375 711.18558 768.49529 8.52331 4.33237 12.59018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7419176 -4.4510268 -1.8363453 0.7829807 0.2743592 -1.4934576
in kB -2.7908608 -7.1313342 -2.9421507 1.2544739 0.4395722 -2.3927838
external PRESSURE = -4.2881152 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.558E+02 0.199E+03 0.693E+02 0.619E+02 -.217E+03 -.785E+02 -.606E+01 0.184E+02 0.908E+01 0.284E-03 -.313E-03 -.590E-03
-.996E+02 -.390E+02 0.128E+03 0.935E+02 0.417E+02 -.136E+03 0.610E+01 -.264E+01 0.808E+01 -.125E-03 0.366E-03 -.481E-03
0.641E+02 0.696E+02 -.191E+03 -.568E+02 -.779E+02 0.208E+03 -.739E+01 0.841E+01 -.171E+02 -.344E-03 0.419E-03 -.697E-03
0.101E+03 -.103E+03 0.270E+02 -.909E+02 0.829E+02 -.444E+02 -.106E+02 0.201E+02 0.176E+02 0.329E-03 -.511E-03 -.416E-03
0.118E+03 0.148E+03 -.126E+02 -.120E+03 -.151E+03 0.112E+02 0.180E+01 0.251E+01 0.126E+01 -.281E-03 -.693E-03 -.548E-03
-.175E+03 0.637E+02 0.445E+02 0.178E+03 -.639E+02 -.454E+02 -.327E+01 0.371E+00 0.687E+00 -.123E-03 0.108E-02 -.517E-03
0.994E+02 -.803E+02 -.143E+03 -.102E+03 0.815E+02 0.146E+03 0.213E+01 -.848E+00 -.330E+01 -.926E-04 0.103E-02 -.349E-03
-.548E+02 -.145E+03 0.617E+02 0.623E+02 0.152E+03 -.656E+02 -.761E+01 -.781E+01 0.371E+01 0.363E-04 -.912E-03 -.127E-03
0.108E+02 0.425E+02 -.276E+02 -.108E+02 -.453E+02 0.296E+02 0.652E-01 0.270E+01 -.184E+01 -.178E-04 -.952E-04 -.399E-04
0.460E+02 0.162E+02 0.275E+02 -.486E+02 -.161E+02 -.297E+02 0.253E+01 -.107E+00 0.200E+01 -.406E-04 -.271E-04 -.729E-04
-.310E+02 0.205E+02 0.418E+02 0.322E+02 -.216E+02 -.444E+02 -.120E+01 0.111E+01 0.269E+01 0.287E-04 -.132E-04 -.702E-04
-.462E+02 0.779E+01 -.272E+02 0.482E+02 -.776E+01 0.293E+02 -.206E+01 0.970E-01 -.225E+01 0.508E-04 0.215E-04 -.359E-04
0.517E+02 -.129E+02 -.141E+02 -.550E+02 0.134E+02 0.143E+02 0.317E+01 -.542E+00 0.106E+00 -.299E-04 0.216E-04 -.859E-05
-.106E+02 -.242E+02 -.484E+02 0.121E+02 0.255E+02 0.510E+02 -.161E+01 -.137E+01 -.249E+01 0.167E-04 0.817E-04 0.331E-04
0.930E+01 -.439E+02 0.145E+02 -.104E+02 0.457E+02 -.146E+02 0.114E+01 -.209E+01 0.110E+00 0.309E-04 0.159E-04 -.330E-04
-.109E+02 -.221E+02 0.466E+02 0.116E+02 0.226E+02 -.498E+02 -.377E+00 -.536E+00 0.301E+01 0.469E-04 -.201E-04 -.316E-05
-.382E+02 -.293E+02 -.215E+02 0.404E+02 0.303E+02 0.236E+02 -.203E+01 -.103E+01 -.211E+01 -.326E-04 -.136E-04 -.675E-04
0.443E+02 -.972E+02 0.458E+01 -.466E+02 0.105E+03 -.537E+01 0.212E+01 -.746E+01 0.770E+00 0.105E-03 -.282E-03 -.413E-05
-----------------------------------------------------------------------------------------------
0.231E+02 -.293E+02 -.200E+02 -.497E-13 -.142E-13 0.115E-13 -.231E+02 0.293E+02 0.200E+02 -.157E-03 0.151E-03 -.403E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70491 2.27168 4.91039 0.090663 -0.039849 -0.103120
5.31906 4.81916 4.22286 0.008384 0.099730 0.180901
3.25127 3.56171 6.72835 -0.046209 0.073375 0.114415
3.36982 5.95104 5.38732 -0.121509 0.015463 0.245668
3.31077 2.23263 5.74596 0.060026 -0.004594 -0.133293
5.91234 3.32329 4.48576 0.025613 0.207282 -0.175250
2.87191 5.13182 6.80014 -0.084262 0.322938 -0.072872
5.04893 6.50633 4.28170 -0.040631 -0.109860 -0.110980
3.27465 1.02103 6.58700 0.010955 -0.095071 0.157637
2.14691 2.28774 4.83466 -0.134283 -0.010506 -0.140726
6.48806 2.79338 3.21541 0.003736 0.021063 0.083921
6.92701 3.28840 5.59585 -0.127384 0.131066 -0.141637
1.40869 5.38352 6.77202 -0.080857 -0.096060 0.240406
3.59259 5.75820 7.93401 -0.061957 -0.058327 0.111030
4.09448 7.76889 4.36637 0.045950 -0.292942 0.015162
5.26480 6.75187 2.83382 0.364509 -0.013675 -0.220260
6.03250 6.97964 5.28883 0.223128 -0.018232 -0.033228
3.08217 6.89484 5.32015 -0.135872 -0.131801 -0.017775
-----------------------------------------------------------------------------------
total drift: -0.014521 -0.013051 -0.004726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1957435858 eV
energy without entropy= -89.2075502295 energy(sigma->0) = -89.19967913
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.974 0.005 4.217
2 1.233 2.966 0.004 4.203
3 1.236 2.979 0.005 4.221
4 1.251 2.947 0.009 4.208
5 0.675 0.967 0.310 1.953
6 0.667 0.948 0.308 1.923
7 0.679 0.957 0.288 1.925
8 0.661 0.896 0.219 1.776
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 9.15 15.65 1.15 25.95
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.599
User time (sec): 160.679
System time (sec): 0.920
Elapsed time (sec): 161.882
Maximum memory used (kb): 887908.
Average memory used (kb): N/A
Minor page faults: 175029
Major page faults: 0
Voluntary context switches: 5223